material

Mn2BeO4

ID:

mp-770881

DOI:

10.17188/1268509


Material Details

Final Magnetic Moment
32.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.302 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.037 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
4.35 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Mn2O3 + BeO
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
SiC (mp-11714) <1 0 0> <0 1 0> 0.002 93.8
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.005 229.3
GaN (mp-804) <1 1 1> <1 1 1> 0.009 243.8
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.010 303.8
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.013 27.6
Mg (mp-153) <1 0 1> <1 0 1> 0.017 132.7
Mg (mp-153) <0 0 1> <0 1 0> 0.021 140.7
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.022 140.7
WS2 (mp-224) <0 0 1> <0 1 0> 0.022 140.7
BN (mp-984) <1 0 1> <0 0 1> 0.028 303.8
CaF2 (mp-2741) <1 0 0> <1 1 1> 0.029 243.8
ZnO (mp-2133) <1 0 1> <1 0 1> 0.031 199.0
GaP (mp-2490) <1 0 0> <1 1 1> 0.035 243.8
Mg (mp-153) <1 1 1> <1 1 1> 0.036 243.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.036 303.8
InP (mp-20351) <1 1 0> <1 0 1> 0.038 199.0
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.041 108.9
Mg (mp-153) <1 0 0> <0 1 0> 0.045 281.5
GaN (mp-804) <1 0 1> <1 0 1> 0.045 132.7
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.046 132.7
AlN (mp-661) <1 1 1> <1 0 1> 0.048 199.0
GaN (mp-804) <1 1 0> <1 0 1> 0.049 265.4
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.051 248.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.057 241.3
Cu (mp-30) <1 1 1> <1 0 0> 0.058 181.0
AlN (mp-661) <1 0 0> <0 0 1> 0.059 110.5
ZnO (mp-2133) <0 0 1> <0 0 1> 0.060 359.0
TePb (mp-19717) <1 0 0> <0 1 1> 0.062 217.8
Au (mp-81) <1 1 1> <1 0 0> 0.062 60.3
GaTe (mp-542812) <1 0 0> <0 1 1> 0.063 272.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.064 181.0
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.066 187.7
ZrO2 (mp-2858) <1 0 -1> <0 1 0> 0.070 328.4
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.074 140.7
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.085 181.0
LiTaO3 (mp-3666) <1 1 0> <0 0 1> 0.091 248.5
Ag (mp-124) <1 1 1> <1 0 0> 0.091 60.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.094 181.0
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.104 140.7
CsI (mp-614603) <1 1 0> <1 0 1> 0.108 265.4
CdTe (mp-406) <1 0 0> <0 1 1> 0.108 217.8
YAlO3 (mp-3792) <0 1 0> <0 1 1> 0.109 272.2
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.113 140.7
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.116 326.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.121 60.3
InSb (mp-20012) <1 0 0> <0 1 1> 0.125 217.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.127 152.8
SiC (mp-11714) <0 0 1> <0 0 1> 0.127 220.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.128 187.7
ZrO2 (mp-2858) <1 1 1> <0 0 1> 0.132 303.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
260 114 108 0 0 0
114 176 95 0 0 0
108 95 296 0 0 0
0 0 0 10 0 0
0 0 0 0 36 0
0 0 0 0 0 11
Compliance Tensor Sij (10-12Pa-1)
5.6 -3.1 -1.1 0 0 0
-3.1 8.5 -1.6 0 0 0
-1.1 -1.6 4.3 0 0 0
0 0 0 96.4 0 0
0 0 0 0 27.9 0
0 0 0 0 0 92.4
Shear Modulus GV
39 GPa
Bulk Modulus KV
152 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
144 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
148 GPa
Elastic Anisotropy
4.78
Poisson's Ratio
0.41

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2SiO4 (mp-2895) 0.2671 0.000 3
Be(FeO2)2 (mp-770566) 0.1969 0.030 3
Mn2GeO4 (mp-25701) 0.2192 0.000 3
BeAl2O4 (mp-3081) 0.2445 0.000 3
Mg2GeO4 (mp-3051) 0.2278 0.000 3
LiNiAsO4 (mp-25613) 0.3109 0.001 4
LiInGeO4 (mp-17854) 0.2649 0.000 4
CaMgGeO4 (mp-558362) 0.2315 0.000 4
CaLaGaO4 (mp-559969) 0.2279 0.000 4
Mg7Fe(SiO4)4 (mp-1094131) 0.2947 0.001 4
Si3N4 (mp-641539) 0.3817 0.287 2
Ge3N4 (mp-641541) 0.4140 0.207 2
Mn3N4 (mp-1080204) 0.4584 0.083 2
Cr3N4 (mp-1014358) 0.3104 0.059 2
Fe3O4 (mp-650112) 0.4888 0.041 2
Li4Ti3Ni2Sn3O16 (mp-767702) 0.3543 0.081 5
Li4Mn3Cr3(SnO8)2 (mp-776805) 0.3628 0.002 5
Li4Ti3Co3(SbO8)2 (mp-773988) 0.3696 0.042 5
Li4V3Ni2Sn3O16 (mp-777392) 0.3429 0.091 5
Li4Ti3Co2Sn3O16 (mp-776866) 0.3620 0.087 5
Li3MnFeCo(PO4)3 (mp-764809) 0.5243 0.030 6
Li3MnFeCo(PO4)3 (mp-764869) 0.5230 0.015 6
Li3MnFeCo(PO4)3 (mp-764707) 0.5310 0.017 6
Li3MnFeCo(PO4)3 (mp-764969) 0.5264 0.062 6
Li3MnFeCo(PO4)3 (mp-764870) 0.5311 0.012 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Mn: 3.9 eV
Pseudopotentials
VASP PAW: Mn_pv Be_sv O
Final Energy/Atom
-7.3924 eV
Corrected Energy
-231.6694 eV
-231.6694 eV = -206.9860 eV (uncorrected energy) - 13.4468 eV (MP Advanced Correction) - 11.2366 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
Submitted by

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)